Arrangement in La1/3NbO3 Obtained by First-Principles Density Functional Theory with Cluster Expansion and Monte Carlo Simulation | Zendy

Zijian Yang | Zendy; Robyn E. Ward | Zendy; Naoto Tanibata | Zendy; Hayami Takeda | Zendy; Masanobu Nakayama | Zendy; Toru Asaka | Zendy

Open Access

Arrangement in La_1/3NbO₃ Obtained by First-Principles Density Functional Theory with Cluster Expansion and Monte Carlo Simulation

Author(s) -

Zijian Yang,

Robyn E. Ward,

Naoto Tanibata,

Hayami Takeda,

Masanobu Nakayama,

Toru Asaka

Publication year - 2020

Publication title -

the journal of physical chemistry c

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.401

H-Index - 289

eISSN - 1932-7455

pISSN - 1932-7447

DOI - 10.1021/acs.jpcc.0c01350

Subject(s) - monte carlo method , ab initio , ionic conductivity , density functional theory , ion , vacancy defect , cluster (spacecraft) , ionic bonding , ab initio quantum chemistry methods , cluster expansion , conductivity , materials science , chemistry , electrolyte , condensed matter physics , chemical physics , molecular physics , computational chemistry , thermodynamics , physics , molecule , statistics , mathematics , computer science , programming language , organic chemistry , electrode

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